methyl 2-[(1R,4S,8R,10S,13S,16R,34S)-21-[4-[3-[2-[2-[[(E)-3-bromoprop-2-enoyl]amino]ethoxy]ethoxy]propanoylamino]-2-oxobutyl]-13-butan-2-yl-34-[(2S)-butan-2-yl]-8-hydroxy-2,5,14,30,33,36,39-heptaoxo-27-thia-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetate — IUPAC name, SMILES, InChIKey & properties

Name: methyl 2-[(1R,4S,8R,10S,13S,16R,34S)-21-[4-[3-[2-[2-[[(E)-3-bromoprop-2-enoyl]amino]ethoxy]ethoxy]propanoylamino]-2-oxobutyl]-13-butan-2-yl-34-[(2S)-butan-2-yl]-8-hydroxy-2,5,14,30,33,36,39-heptaoxo-27-thia-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetate — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About methyl 2-[(1R,4S,8R,10S,13S,16R,34S)-21-[4-[3-[2-[2-[[(E)-3-bromoprop-2-enoyl]amino]ethoxy]ethoxy]propanoylamino]-2-oxobutyl]-13-butan-2-yl-34-[(2S)-butan-2-yl]-8-hydroxy-2,5,14,30,33,36,39-heptaoxo-27-thia-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetate

methyl 2-[(1R,4S,8R,10S,13S,16R,34S)-21-[4-[3-[2-[2-[[(E)-3-bromoprop-2-enoyl]amino]ethoxy]ethoxy]propanoylamino]-2-oxobutyl]-13-butan-2-yl-34-[(2S)-butan-2-yl]-8-hydroxy-2,5,14,30,33,36,39-heptaoxo-27-thia-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetate (PubChem CID 149466790) has the molecular formula C56H80BrN9O15S and a molecular weight of 1231.27 g/mol. Its IUPAC name is methyl 2-[(1R,4S,8R,10S,13S,16R,34S)-21-[4-[3-[2-[2-[[(E)-3-bromoprop-2-enoyl]amino]ethoxy]ethoxy]propanoylamino]-2-oxobutyl]-13-butan-2-yl-34-[(2S)-butan-2-yl]-8-hydroxy-2,5,14,30,33,36,39-heptaoxo-27-thia-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetate.

Molecular Properties

Compound Name	methyl 2-[(1R,4S,8R,10S,13S,16R,34S)-21-[4-[3-[2-[2-[[(E)-3-bromoprop-2-enoyl]amino]ethoxy]ethoxy]propanoylamino]-2-oxobutyl]-13-butan-2-yl-34-[(2S)-butan-2-yl]-8-hydroxy-2,5,14,30,33,36,39-heptaoxo-27-thia-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetate
PubChem CID	149466790
Molecular Formula	C56H80BrN9O15S
Molecular Weight	1231.27 g/mol
Exact Mass	1229.47
IUPAC Name	methyl 2-[(1R,4S,8R,10S,13S,16R,34S)-21-[4-[3-[2-[2-[[(E)-3-bromoprop-2-enoyl]amino]ethoxy]ethoxy]propanoylamino]-2-oxobutyl]-13-butan-2-yl-34-[(2S)-butan-2-yl]-8-hydroxy-2,5,14,30,33,36,39-heptaoxo-27-thia-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetate
SMILES	CCC(C)[C@@H]1NC[C@@H]2C[C@@H](O)CN2C(=O)[C@H](CC(=O)OC)CC(=O)[C@@H]2CSc3[nH]c4ccc(CC(=O)CCNC(=O)CCOCCOCCNC(=O)/C=C/Br)cc4c3C[C@H](CC1=O)C(=O)NCC(=O)N[C@@H]([C@@H](C)CC)C(=O)NCC(=O)N2
InChI	InChI=1S/C56H80BrN9O15S/c1-6-32(3)51-45(70)23-35-22-41-40-21-34(20-38(67)11-14-58-47(72)12-16-80-18-19-81-17-15-59-46(71)10-13-57)8-9-42(40)64-55(41)82-31-43(63-48(73)28-62-54(77)52(33(4)7-2)65-49(74)29-61-53(35)76)44(69)24-36(25-50(75)79-5)56(78)66-30-39(68)26-37(66)27-60-51/h8-10,13,21,32-33,35-37,39,43,51-52,60,64,68H,6-7,11-12,14-20,22-31H2,1-5H3,(H,58,72)(H,59,71)(H,61,76)(H,62,77)(H,63,73)(H,65,74)/b13-10+/t32?,33-,35+,36-,37-,39+,43-,51-,52-/m0/s1
InChIKey	ZAOPFKVOADGQPL-SFHLIGALSA-N
XLogP	0.82
TPSA	338.93 Å²
H-Bond Donors	9
H-Bond Acceptors	17
Rotatable Bonds	21
Heavy Atoms	82
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1231.27
LogP ≤ 5	0.82
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl 2-[(1R,4S,8R,10S,13S,16R,34S)-21-[4-[3-[2-[2-[[(E)-3-bromoprop-2-enoyl]amino]ethoxy]ethoxy]propanoylamino]-2-oxobutyl]-13-butan-2-yl-34-[(2S)-butan-2-yl]-8-hydroxy-2,5,14,30,33,36,39-heptaoxo-27-thia-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetate with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1R,4S,8R,10S,13S,16R,34S)-21-[4-[3-[2-[2-[[(E)-3-bromoprop-2-enoyl]amino]ethoxy]ethoxy]propanoylamino]-2-oxobutyl]-13-butan-2-yl-34-[(2S)-butan-2-yl]-8-hydroxy-2,5,14,30,33,36,39-heptaoxo-27-thia-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetate?

The IUPAC name of methyl 2-[(1R,4S,8R,10S,13S,16R,34S)-21-[4-[3-[2-[2-[[(E)-3-bromoprop-2-enoyl]amino]ethoxy]ethoxy]propanoylamino]-2-oxobutyl]-13-butan-2-yl-34-[(2S)-butan-2-yl]-8-hydroxy-2,5,14,30,33,36,39-heptaoxo-27-thia-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetate (CID 149466790) is methyl 2-[(1R,4S,8R,10S,13S,16R,34S)-21-[4-[3-[2-[2-[[(E)-3-bromoprop-2-enoyl]amino]ethoxy]ethoxy]propanoylamino]-2-oxobutyl]-13-butan-2-yl-34-[(2S)-butan-2-yl]-8-hydroxy-2,5,14,30,33,36,39-heptaoxo-27-thia-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetate.

What is the SMILES notation for methyl 2-[(1R,4S,8R,10S,13S,16R,34S)-21-[4-[3-[2-[2-[[(E)-3-bromoprop-2-enoyl]amino]ethoxy]ethoxy]propanoylamino]-2-oxobutyl]-13-butan-2-yl-34-[(2S)-butan-2-yl]-8-hydroxy-2,5,14,30,33,36,39-heptaoxo-27-thia-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetate?

The canonical SMILES for methyl 2-[(1R,4S,8R,10S,13S,16R,34S)-21-[4-[3-[2-[2-[[(E)-3-bromoprop-2-enoyl]amino]ethoxy]ethoxy]propanoylamino]-2-oxobutyl]-13-butan-2-yl-34-[(2S)-butan-2-yl]-8-hydroxy-2,5,14,30,33,36,39-heptaoxo-27-thia-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetate is CCC(C)[C@@H]1NC[C@@H]2C[C@@H](O)CN2C(=O)[C@H](CC(=O)OC)CC(=O)[C@@H]2CSc3[nH]c4ccc(CC(=O)CCNC(=O)CCOCCOCCNC(=O)/C=C/Br)cc4c3C[C@H](CC1=O)C(=O)NCC(=O)N[C@@H]([C@@H](C)CC)C(=O)NCC(=O)N2.

What is the InChIKey of methyl 2-[(1R,4S,8R,10S,13S,16R,34S)-21-[4-[3-[2-[2-[[(E)-3-bromoprop-2-enoyl]amino]ethoxy]ethoxy]propanoylamino]-2-oxobutyl]-13-butan-2-yl-34-[(2S)-butan-2-yl]-8-hydroxy-2,5,14,30,33,36,39-heptaoxo-27-thia-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetate?

The InChIKey is ZAOPFKVOADGQPL-SFHLIGALSA-N. The full InChI is InChI=1S/C56H80BrN9O15S/c1-6-32(3)51-45(70)23-35-22-41-40-21-34(20-38(67)11-14-58-47(72)12-16-80-18-19-81-17-15-59-46(71)10-13-57)8-9-42(40)64-55(41)82-31-43(63-48(73)28-62-54(77)52(33(4)7-2)65-49(74)29-61-53(35)76)44(69)24-36(25-50(75)79-5)56(78)66-30-39(68)26-37(66)27-60-51/h8-10,13,21,32-33,35-37,39,43,51-52,60,64,68H,6-7,11-12,14-20,22-31H2,1-5H3,(H,58,72)(H,59,71)(H,61,76)(H,62,77)(H,63,73)(H,65,74)/b13-10+/t32?,33-,35+,36-,37-,39+,43-,51-,52-/m0/s1.

What are the key properties of methyl 2-[(1R,4S,8R,10S,13S,16R,34S)-21-[4-[3-[2-[2-[[(E)-3-bromoprop-2-enoyl]amino]ethoxy]ethoxy]propanoylamino]-2-oxobutyl]-13-butan-2-yl-34-[(2S)-butan-2-yl]-8-hydroxy-2,5,14,30,33,36,39-heptaoxo-27-thia-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetate?

Where does this data come from?

All data for methyl 2-[(1R,4S,8R,10S,13S,16R,34S)-21-[4-[3-[2-[2-[[(E)-3-bromoprop-2-enoyl]amino]ethoxy]ethoxy]propanoylamino]-2-oxobutyl]-13-butan-2-yl-34-[(2S)-butan-2-yl]-8-hydroxy-2,5,14,30,33,36,39-heptaoxo-27-thia-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetate is sourced from PubChem (CID 149466790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).